2,4-Dimethyl-1H-pyrrole-5-carboxylic acid methyl ester
Basic information
- CAS
74999-36-3- Standard SMILES
COC(=O)c1[nH]c(C)cc1C- InChIKey
NNDPBEVKFHCFGQ-UHFFFAOYSA-N- Molecular formula
- C8H11NO2
- Average molar mass
- 153.18 g/mol
- Monoisotopic mass
- 153.07897859
Names & identifiers
- Preferred name
- 2,4-Dimethyl-1H-pyrrole-5-carboxylic acid methyl ester
- IUPAC
- methyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
- English name
- 1H-Pyrrole-2-carboxylicacid,3,5-dimethyl-,methylester(9CI)
- Molecular formula
- C8H11NO2
- Molecular weight
- 153.18
Names & synonyms
74999-36-32,4-Dimethyl-1H-pyrrole-5-carboxylic acid methyl esterDTXSID20225955RefChem:246554DTXCID50148446methyl 3,5-dimethyl-1H-pyrrole-2-carboxylateMFCD032113801H-Pyrrole-2-carboxylicacid,3,5-dimethyl-,methylester(9CI)1H-PYRROLE-2-CARBOXYLIC ACID, 3,5-DIMETHYL-, METHYL ESTERCHEMBL4516608SCHEMBL23923776ZCA99936
Show more names
AKOS003583044CS-16521SY415817CS-0099240EN300-90451D75995F611770
Database identifiers
- CAS
74999-36-3- PubChem CID
- 144708
- DTXSID
DTXSID20225955- ChEMBL
CHEMBL4516608
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 97 · 97-98 °C
- Boiling point
- 252.6 · 252.6±35.0 °C(Predicted)
- Density
- 1.108 · 1.108±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 16.19 · 16.19±0.50(Predicted)
- Appearance
- Off-white to light brown Solid
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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